2-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidine-1-carbonyl)pyridine

• ChemBase编号: 380847
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: C(=O)(N1CCC(N2CC(CCc3ccc(F)cc3)CCC2)CC1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C24H30FN3O/c25-21-10-8-19(9-11-21)6-7-20-4-3-15-28(18-20)22-12-16-27(17-13-22)24(29)23-5-1-2-14-26-23/h1-2,5,8-11,14,20,22H,3-4,6-7,12-13,15-18H2
• InChIKey: BONNQEKBZFFOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidine-1-carbonyl)pyridine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1'-(2-pyridinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39900884
• LogD (pH = 7.4): 1.3996583
• Log P: 3.8472044
• 摩尔折射率: 113.979 cm^3
• 极化性: 43.60269 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5